Re: [Pw_forum] the first version of pwscf

On Fri, Nov 28, 2014 at 10:14 AM, Reza Behjatmanesh-Ardakani wrote: > Dear Developers, > I need the first or at least the simplest version of pwscf for educational > purposes. if you want a simple version, particularly for teaching purposes, it is probably best to write

[Pw_forum] supercell

Dears readers; I inform you that I have just started to use the PWscf code,so, I am really not trying to annoy you withe my question; I am just trying to understand, so,I want to create a supercell from Ni (100) :(2*2) and I have a problem to optimize the vacuum which is between two slabs, I

Re: [Pw_forum] xcrysden shows only primitive structure for output of QE

You might try findsym: http://stokes.byu.edu/iso/findsym.php , where you enter the primitive vectors and lattice coordinates, and the program gives you the space group, conventional cell, and Wyckoff positions. For Linux there is also downloadable command line version:

[Pw_forum] the first version of pwscf

Dear Developers, I need the first or at least the simplest version of pwscf for educational purposes. The following link has previous versions: http://www.quantum-espresso.org/previous-versions/ But, it is not possible to download versions from pw.1.0.0 to pw.1.3.0. With the Best Regards

Re: [Pw_forum] xcrysden shows only primitive structure for output of QE

Dear Tone, and developers of QE: Thanks for the reply. however, it will be interesting that the next versions of QE provide the conventional cell output in conjunction with the primitive one. In some cases (for example vc-relax command ) it is possible that the optimized primitive cell

Re: [Pw_forum] [Q-e-developers] Not able to subscribe the mailing list

@yahoo.com e-mail? the following post gives a quite technical explanation of what is happening and why, but the title says it all: http://jrl.guru/Email/yahoobomb.html I asked a few months ago our system administrator if there is a simple solution, but apparently there isn't any. I don't know

Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort

On Fri, Nov 28, 2014 at 1:23 AM, W2AGZ wrote: > Alex, thanks for your quick and wise response! > > I did a cursory pass through of the source code, matdyn.f90 and lambda.f90, > used in QHA (matdyn) and the general phonon packages within QE, and didn't i don't understand this